4-butyl-N-[(4-ethoxyphenyl)methylidene]aniline

• ChemBase ID: 146101
• Molecular Formular: C19H23NO
• Molecular Mass: 281.39202
• Monoisotopic Mass: 281.17796436
• SMILES: CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OCC
• Canonical SMILES: CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OCC
• InChI: InChI=1S/C19H23NO/c1-3-5-6-16-7-11-18(12-8-16)20-15-17-9-13-19(14-10-17)21-4-2/h7-15H,3-6H2,1-2H3
• InChIKey: DBOAVDSSZWDGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-N-[(4-ethoxyphenyl)methylidene]aniline
• IUPAC Traditional name: 4-butyl-N-[(4-ethoxyphenyl)methylidene]aniline
• Synonyms: EBBA; 4-Butyl-N-(4-ethoxybenzylidene)aniline; N-(4-Ethoxybenzylidene)-4-butylaniline; N-(对乙氧基亚苄基)对丁基苯胺; N-(4-乙氧基亚苄基)-4-丁基苯胺

Database IDs

• CAS Number: 29743-08-6
• EC Number: 249-821-8
• MDL Number: MFCD00009465
• PubChem SID: 162240300; 24856332
• PubChem CID: 94406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8924146
• LogD (pH = 7.4): 5.8937535
• Log P: 5.8937707
• Molar Refractivity: 91.4436 cm^3
• Polarizability: 34.162075 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-44 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3C6H4N=CHC6H4OC2H5

DETAILS

Sigma Aldrich - 269522

Packaging
25 g in poly bottle